U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C10H16O
Molecular Weight 152.2334
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-THUJONE

SMILES

CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2

InChI

InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1

HIDE SMILES / InChI

Molecular Formula C10H16O
Molecular Weight 152.2334
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 18:50:47 GMT 2023
Edited
by admin
on Fri Dec 15 18:50:47 GMT 2023
Record UNII
8ZI5R3T54Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-THUJONE
MI  
Common Name English
.BETA.-THUJONE [MI]
Common Name English
ISOTHUJONE
Common Name English
CIS-THUJONE
Common Name English
3-THUJANONE, (1S,4S,5R)-(+)-
Systematic Name English
BETA-THUJONE
Common Name English
(+)-THUJONE
Common Name English
NSC-67392
Code English
BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,4S,5R)
Common Name English
Classification Tree Code System Code
JECFA EVALUATION ISOTHUJONE
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
Code System Code Type Description
CHEBI
50043
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
EPA CompTox
DTXSID7057575
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
PUBCHEM
91456
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
CHEBI
50045
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
NSC
67392
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
CAS
471-15-8
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
MESH
C005790
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY
MERCK INDEX
m10816
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY Merck Index
FDA UNII
8ZI5R3T54Q
Created by admin on Fri Dec 15 18:50:47 GMT 2023 , Edited by admin on Fri Dec 15 18:50:47 GMT 2023
PRIMARY